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SummaryGeometryRelated PDB entries

9ZR

Summary
Name:[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
Formula:C46 H89 N O8 P
Formal charge:1
Formula weight:815.175 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R,7R,22Z)-7-{[(9Z)-hexadec-9-enoyl]oxy}-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphahentriacont-22-en-1-aminium
OpenEye OEToolkits2.0.72-[[(2~{R})-3-[(~{Z})-docos-13-enoyl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI1.06InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19-21,44H,6-16,18,22-43H2,1-5H3/p+1/b19-17-,21-20-/t44-/m1/s1
InChIKeyInChI1.06SEGJIRVRAYUSKL-YXDXVYMNSA-O
SMILES_CANONICALCACTVS3.385CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
SMILESCACTVS3.385CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC

219869

PDB entries from 2024-05-15

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